Image:Hivpi binding simulation.pdb.gz

Simulation of the binding of Ritonavir HIV protease inhibitor to HIV protease: starting with 1hxw, the drug was pulled out while applying energy minimization with MDL Sculpt. 21 frames were saved in the order from unbound to bound. Frame 21 is 1hxw. In this simulation, the drug was pulled out "sideways", that is, without opening the two flap "lid" of HIV protease. Another simulation pulled it out the "lid". See also HIV Protease Inhibitor Simulation in the Atlas of Macromolecules. Simulation done by Eric Martz.